#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wh4 n PHE 2 N 0.00 0.00 0.00 2.03 7.35 -1.26 -4.86 117.46 120.72 2wh4 n PHE 2 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 2wh4 n PHE 2 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 2wh4 n PHE 2 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 2wh4 n ALA 3 N -3.00 -1.25 -3.66 3.13 0.00 -1.26 -4.31 120.51 110.16 2wh4 n ALA 3 Ca 0.00 0.00 -0.29 0.00 0.00 0.00 0.00 53.44 53.15 2wh4 n ALA 3 Cb 0.00 -0.30 -0.15 0.00 0.00 0.00 0.00 19.45 19.00 2wh4 n ALA 3 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 2wh4 s ILE 4 N -1.22 0.53 0.33 0.00 1.01 -0.91 -2.77 121.20 118.17 2wh4 s ILE 4 Ca 0.00 -1.20 0.07 0.00 0.00 0.00 0.00 60.65 59.51 2wh4 s ILE 4 Cb 0.00 -1.42 -0.01 0.00 0.01 0.00 0.00 42.46 41.04 2wh4 s ILE 4 CO 0.00 -0.71 0.45 0.54 0.00 0.00 0.00 174.94 175.22 2wh4 s VAL 5 N 1.75 4.13 -0.02 2.92 0.11 -0.24 -0.57 120.40 128.48 2wh4 s VAL 5 Ca 0.10 -1.03 0.07 0.00 -2.93 0.00 0.00 61.98 58.19 2wh4 s VAL 5 Cb -0.17 -3.43 -0.02 0.00 -1.53 0.00 0.00 36.38 31.24 2wh4 s VAL 5 CO -0.28 -0.17 -0.22 -1.59 -3.33 0.00 0.00 175.10 169.50 2wh4 s LYS 6 N -4.14 1.88 -0.27 1.54 -2.85 -1.26 -0.25 119.74 114.39 2wh4 s LYS 6 Ca 0.44 -0.80 -0.25 0.00 -1.00 0.00 0.00 55.97 54.36 2wh4 s LYS 6 Cb -0.09 -1.78 0.09 0.00 -2.06 0.00 0.00 37.83 33.99 2wh4 s LYS 6 CO 0.31 0.46 0.81 -0.08 0.10 0.00 0.00 175.35 176.94 2wh4 s THR 7 N -0.46 0.00 -1.31 3.79 -1.32 0.26 -4.73 115.64 111.87 2wh4 s THR 7 Ca 0.07 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.55 2wh4 s THR 7 Cb -0.09 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.90 2wh4 s THR 7 CO -0.00 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 173.02 2wh4 n GLY 8 N 2.63 0.45 1.91 6.08 0.00 -1.26 -2.12 105.19 112.87 2wh4 n GLY 8 Ca -0.14 -0.33 0.00 0.00 0.00 0.00 0.00 46.02 45.55 2wh4 n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wh4 n GLY 9 N -1.11 0.82 3.02 -0.02 0.00 -1.26 -5.02 105.19 101.62 2wh4 n GLY 9 Ca -0.16 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.71 2wh4 n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wh4 s LYS 10 N -0.36 0.55 -0.08 1.61 1.02 -0.90 -5.15 119.74 116.43 2wh4 s LYS 10 Ca 0.00 -0.47 0.01 0.00 0.02 0.00 0.00 55.97 55.53 2wh4 s LYS 10 Cb 0.00 -0.46 -0.03 0.00 -0.52 0.00 0.00 37.83 36.82 2wh4 s LYS 10 CO 0.00 0.11 -0.11 1.14 -0.92 0.00 0.00 175.35 175.58 2wh4 s GLN 11 N -0.77 2.83 0.32 1.68 -2.07 -1.26 0.92 119.66 121.30 2wh4 s GLN 11 Ca -0.02 -0.63 0.05 0.00 -1.82 0.00 0.00 55.36 52.94 2wh4 s GLN 11 Cb -0.06 -2.53 -0.06 0.00 -1.09 0.00 0.00 33.01 29.26 2wh4 s GLN 11 CO 0.00 0.54 0.01 0.71 -1.32 0.00 0.00 175.29 175.23 2wh4 s TYR 12 N -0.49 2.03 -0.78 9.60 2.02 0.66 -4.95 117.35 125.44 2wh4 s TYR 12 Ca 0.07 -0.84 -0.12 0.00 -0.37 0.00 0.00 57.07 55.81 2wh4 s TYR 12 Cb -0.12 -1.29 0.21 0.00 -0.40 0.00 0.00 41.96 40.36 2wh4 s TYR 12 CO 0.02 0.15 0.70 0.50 -1.57 0.00 0.00 175.55 175.35 2wh4 s ARG 13 N -3.81 3.38 0.45 -0.62 3.52 -1.26 -1.08 118.95 119.53 2wh4 s ARG 13 Ca 0.34 -2.47 -0.06 0.00 -0.13 0.00 0.00 55.73 53.41 2wh4 s ARG 13 Cb 0.07 -4.28 -0.04 0.00 -1.56 0.00 0.00 34.95 29.14 2wh4 s ARG 13 CO 0.15 -1.27 0.76 0.14 -0.81 0.00 0.00 175.30 174.27 2wh4 s VAL 14 N 0.13 4.91 0.26 7.11 -7.23 -1.12 -4.99 120.40 119.48 2wh4 s VAL 14 Ca 0.17 0.22 0.04 0.00 -1.81 0.00 0.00 61.98 60.61 2wh4 s VAL 14 Cb -0.13 -3.84 -0.01 0.00 0.56 0.00 0.00 36.38 32.96 2wh4 s VAL 14 CO -0.08 -0.76 0.27 -0.62 -0.31 0.00 0.00 175.10 173.60 2wh4 n GLU 15 N -2.03 0.38 0.00 4.82 1.02 -1.26 -4.25 120.64 119.32 2wh4 n GLU 15 Ca 0.00 -2.45 0.00 0.00 -0.02 0.00 0.00 57.16 54.69 2wh4 n GLU 15 Cb 0.55 2.11 0.00 0.00 -0.02 0.00 0.00 31.44 34.08 2wh4 n GLU 15 CO 0.00 0.00 0.00 -2.30 1.18 0.00 0.00 177.13 176.01 2wh4 n PRO 16 N -0.48 0.00 -4.77 3.49 -0.02 -1.26 -4.45 135.00 127.51 2wh4 n PRO 16 Ca 0.04 0.00 -0.27 0.00 -2.02 0.00 0.00 63.50 61.25 2wh4 n PRO 16 Cb 0.46 0.00 -0.17 0.00 -0.02 0.00 0.00 33.50 33.78 2wh4 n PRO 16 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 2wh4 s GLY 17 N 0.00 0.98 0.00 -1.23 0.00 -1.21 -3.33 107.32 102.53 2wh4 s GLY 17 Ca 0.00 -0.61 0.00 0.00 0.00 0.00 0.00 44.72 44.11 2wh4 s GLY 17 CO 0.00 -0.01 0.00 1.47 0.00 0.00 0.00 173.10 174.56 2wh4 n LEU 18 N 3.75 0.00 -1.36 0.66 -0.00 -1.26 -4.86 117.00 113.94 2wh4 n LEU 18 Ca -0.21 0.00 0.08 0.00 -0.00 0.00 0.00 56.01 55.88 2wh4 n LEU 18 Cb 0.52 0.00 -0.05 0.00 -0.00 0.00 0.00 43.42 43.89 2wh4 n LEU 18 CO 0.26 0.00 -0.47 1.17 -0.00 0.00 0.00 177.39 178.35 2wh4 n LYS 19 N 0.00 -2.96 0.00 1.47 3.00 -1.25 -4.36 118.16 114.06 2wh4 n LYS 19 Ca 0.00 2.37 0.00 0.00 -0.00 0.00 0.00 58.31 60.68 2wh4 n LYS 19 Cb 0.00 -3.29 0.00 0.00 0.00 0.00 0.00 35.03 31.74 2wh4 n LYS 19 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 2wh4 n LEU 20 N -3.45 0.00 -4.66 3.14 4.32 -1.26 -4.60 117.00 110.49 2wh4 n LEU 20 Ca -0.05 0.00 -0.30 0.00 -0.02 0.00 0.00 56.01 55.65 2wh4 n LEU 20 Cb 0.49 0.00 0.22 0.00 -1.62 0.00 0.00 43.42 42.51 2wh4 n LEU 20 CO 0.02 0.00 0.67 0.00 -1.22 0.00 0.00 177.39 176.86 2wh4 s ARG 21 N 3.49 -0.71 0.00 3.23 1.04 -1.26 -3.26 118.95 121.48 2wh4 s ARG 21 Ca 0.00 -0.08 0.00 0.00 -1.04 0.00 0.00 55.73 54.61 2wh4 s ARG 21 Cb 0.00 -1.66 0.00 0.00 -2.04 0.00 0.00 34.95 31.25 2wh4 s ARG 21 CO 0.00 -3.37 0.00 0.28 -0.04 0.00 0.00 175.30 172.17 2wh4 n VAL 22 N -4.52 0.00 -0.42 4.99 0.31 -1.08 -4.88 118.33 112.74 2wh4 n VAL 22 Ca 0.13 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.46 2wh4 n VAL 22 Cb 0.59 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.52 2wh4 n VAL 22 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2wh4 n GLU 23 N 0.00 0.00 0.00 5.55 1.02 -1.26 -4.40 120.64 121.55 2wh4 n GLU 23 Ca 0.00 0.39 0.00 0.00 -0.02 0.00 0.00 57.16 57.53 2wh4 n GLU 23 Cb 0.14 -0.03 0.00 0.00 -0.02 0.00 0.00 31.44 31.53 2wh4 n GLU 23 CO 0.00 0.00 0.00 1.17 1.18 0.00 0.00 177.13 179.48 2wh4 n LYS 24 N 0.67 0.00 -4.23 3.49 4.81 -1.22 -4.65 118.16 117.03 2wh4 n LYS 24 Ca 0.00 0.00 -0.35 0.00 -0.87 0.00 0.00 58.31 57.09 2wh4 n LYS 24 Cb 0.00 0.00 -0.09 0.00 0.02 0.00 0.00 35.03 34.96 2wh4 n LYS 24 CO 0.00 0.00 0.00 -0.51 1.17 0.00 0.00 177.40 178.06 2wh4 s LEU 25 N 0.00 3.74 0.00 3.14 1.43 -1.26 -4.96 118.68 120.77 2wh4 s LEU 25 Ca 0.00 0.17 0.00 0.00 -1.03 0.00 0.00 54.13 53.27 2wh4 s LEU 25 Cb 0.00 -1.88 0.00 0.00 0.03 0.00 0.00 46.19 44.34 2wh4 s LEU 25 CO 0.00 0.34 0.23 -0.67 0.23 0.00 0.00 176.35 176.48 2wh4 n ASP 26 N 2.41 0.25 -4.03 2.29 2.03 -1.26 -4.78 116.55 113.46 2wh4 n ASP 26 Ca -0.18 -0.71 -0.30 0.00 0.52 0.00 0.00 54.79 54.12 2wh4 n ASP 26 Cb 0.54 -0.12 0.23 0.00 -0.72 0.00 0.00 41.12 41.04 2wh4 n ASP 26 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2wh4 s ALA 27 N -1.30 0.61 0.78 -1.67 0.00 -1.26 -5.05 121.76 113.87 2wh4 s ALA 27 Ca 0.00 -0.79 -0.08 0.00 0.00 0.00 0.00 51.96 51.09 2wh4 s ALA 27 Cb 0.00 -2.95 0.11 0.00 0.00 0.00 0.00 23.12 20.28 2wh4 s ALA 27 CO 0.00 -3.45 1.10 -1.21 0.00 0.00 0.00 175.76 172.20 2wh4 s GLU 28 N -5.27 1.67 0.33 0.00 2.02 -1.26 -5.00 118.70 111.19 2wh4 s GLU 28 Ca 0.69 -0.45 0.01 0.00 0.02 0.00 0.00 54.97 55.24 2wh4 s GLU 28 Cb -0.12 -2.11 0.58 0.00 0.10 0.00 0.00 34.13 32.58 2wh4 s GLU 28 CO 0.57 -1.61 1.98 -1.00 0.02 0.00 0.00 175.26 175.22 2wh4 h PRO 29 N -0.88 0.87 0.00 0.39 0.13 -1.97 -3.33 132.00 127.21 2wh4 h PRO 29 Ca -0.43 -0.07 0.00 0.00 -0.87 0.00 0.00 66.00 64.64 2wh4 h PRO 29 Cb 1.29 -0.19 0.00 0.00 0.13 0.00 0.00 31.00 32.23 2wh4 h PRO 29 CO 0.51 0.60 0.00 0.41 -0.23 0.00 0.00 178.00 179.28 2wh4 n GLY 30 N -1.36 -0.27 3.09 1.56 0.00 -1.26 -3.68 105.19 103.26 2wh4 n GLY 30 Ca 0.06 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.79 2wh4 n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wh4 n ALA 31 N -0.07 -5.13 -2.96 4.61 0.00 -1.25 -4.56 120.51 111.15 2wh4 n ALA 31 Ca 0.00 -1.49 -0.27 0.00 0.00 0.00 0.00 53.44 51.68 2wh4 n ALA 31 Cb 0.26 -0.13 -0.16 0.00 0.00 0.00 0.00 19.45 19.41 2wh4 n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2wh4 s THR 32 N -2.06 1.50 0.17 0.00 2.01 -1.26 -2.39 115.64 113.61 2wh4 s THR 32 Ca 0.65 -0.75 0.09 0.00 0.31 0.00 0.00 61.69 61.99 2wh4 s THR 32 Cb -0.11 -1.30 -0.04 0.00 0.01 0.00 0.00 72.50 71.06 2wh4 s THR 32 CO 0.55 0.43 -0.20 0.68 -0.69 0.00 0.00 174.62 175.39 2wh4 s VAL 33 N 0.10 1.95 -0.15 3.82 -7.23 -0.71 -5.01 120.40 113.17 2wh4 s VAL 33 Ca -0.06 -1.93 0.00 0.00 -1.81 0.00 0.00 61.98 58.19 2wh4 s VAL 33 Cb -0.13 -1.90 -0.00 0.00 0.56 0.00 0.00 36.38 34.91 2wh4 s VAL 33 CO 0.03 -0.25 -0.15 -0.70 -0.31 0.00 0.00 175.10 173.71 2wh4 s GLU 34 N -2.72 3.23 -1.26 4.82 2.12 -1.26 -1.35 118.70 122.28 2wh4 s GLU 34 Ca 0.17 -0.75 -0.16 0.00 0.36 0.00 0.00 54.97 54.59 2wh4 s GLU 34 Cb -0.06 -2.62 0.12 0.00 0.26 0.00 0.00 34.13 31.82 2wh4 s GLU 34 CO 0.07 0.04 1.60 -0.51 -0.54 0.00 0.00 175.26 175.93 2wh4 s LEU 35 N 0.75 4.39 0.48 2.70 2.01 -0.68 -4.82 118.68 123.51 2wh4 s LEU 35 Ca -0.06 -2.70 0.42 0.00 0.01 0.00 0.00 54.13 51.79 2wh4 s LEU 35 Cb -0.15 -2.50 1.51 0.00 0.01 0.00 0.00 46.19 45.06 2wh4 s LEU 35 CO 0.01 -0.98 1.39 -0.81 1.01 0.00 0.00 176.35 176.98 2wh4 n PRO 36 N 7.14 -0.01 -2.27 1.29 -0.04 -1.26 -3.96 135.00 135.89 2wh4 n PRO 36 Ca 0.43 1.00 -0.42 0.00 -0.04 0.00 0.00 63.50 64.47 2wh4 n PRO 36 Cb 0.44 -2.23 -0.03 0.00 -0.04 0.00 0.00 33.50 31.65 2wh4 n PRO 36 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 2wh4 s VAL 37 N -4.74 3.71 -0.15 0.52 -7.23 -1.26 -4.57 120.40 106.68 2wh4 s VAL 37 Ca -0.05 1.16 -0.17 0.00 -1.81 0.00 0.00 61.98 61.11 2wh4 s VAL 37 Cb 0.25 -3.75 0.05 0.00 0.56 0.00 0.00 36.38 33.49 2wh4 s VAL 37 CO 0.78 0.04 0.47 -0.22 -0.31 0.00 0.00 175.10 175.87 2wh4 s LEU 38 N 1.78 0.20 -0.21 1.32 0.20 -1.26 -4.01 118.68 116.70 2wh4 s LEU 38 Ca 0.62 0.85 -0.04 0.00 0.69 0.00 0.00 54.13 56.26 2wh4 s LEU 38 Cb -0.32 1.65 0.10 0.00 -0.43 0.00 0.00 46.19 47.19 2wh4 s LEU 38 CO 0.28 -0.22 0.23 -0.76 -0.29 0.00 0.00 176.35 175.58 2wh4 s LEU 39 N -0.00 -0.12 0.00 -0.68 2.01 0.27 -2.17 118.68 117.99 2wh4 s LEU 39 Ca -0.02 -0.26 0.00 0.00 0.01 0.00 0.00 54.13 53.86 2wh4 s LEU 39 Cb -0.03 0.40 0.00 0.00 0.01 0.00 0.00 46.19 46.56 2wh4 s LEU 39 CO 0.02 -0.33 0.00 0.18 1.01 0.00 0.00 176.35 177.22 2wh4 n LEU 40 N 5.32 0.00 0.00 1.79 4.77 -1.23 -2.13 117.00 125.51 2wh4 n LEU 40 Ca -0.05 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.93 2wh4 n LEU 40 Cb 0.49 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.58 2wh4 n LEU 40 CO 0.08 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.75 2wh4 n GLY 41 N -0.09 1.55 0.79 -0.72 0.00 -1.26 -4.43 105.19 101.03 2wh4 n GLY 41 Ca 0.00 -0.80 0.08 0.00 0.00 0.00 0.00 46.02 45.29 2wh4 n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wh4 n GLY 42 N 0.00 1.64 0.36 -0.02 0.00 -1.26 -4.29 105.19 101.62 2wh4 n GLY 42 Ca 0.00 -0.50 0.07 0.00 0.00 0.00 0.00 46.02 45.60 2wh4 n GLY 42 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2wh4 n GLU 43 N 0.91 1.07 -2.87 1.61 -0.58 -1.26 -4.95 120.64 114.56 2wh4 n GLU 43 Ca 0.13 -2.47 -0.11 0.00 -0.42 0.00 0.00 57.16 54.29 2wh4 n GLU 43 Cb 0.45 -1.27 0.06 0.00 -0.57 0.00 0.00 31.44 30.11 2wh4 n GLU 43 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 2wh4 n LYS 44 N -1.01 -3.13 0.13 3.49 5.02 -1.26 -4.95 118.16 116.45 2wh4 n LYS 44 Ca 0.14 0.61 0.07 0.00 -2.02 0.00 0.00 58.31 57.11 2wh4 n LYS 44 Cb 0.70 -4.72 0.04 0.00 -0.02 0.00 0.00 35.03 31.02 2wh4 n LYS 44 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 2wh4 h THR 45 N -1.05 0.31 0.00 -0.18 2.02 -1.86 -3.49 112.91 108.66 2wh4 h THR 45 Ca -0.42 -1.49 0.00 0.00 0.77 0.00 0.00 66.41 65.27 2wh4 h THR 45 Cb 1.23 1.97 0.00 0.00 -1.74 0.00 0.00 68.15 69.61 2wh4 h THR 45 CO 0.33 0.17 0.00 0.55 0.37 0.00 0.00 175.52 176.95 2wh4 n VAL 46 N -2.97 0.00 -3.71 3.16 3.14 -1.26 -4.73 118.33 111.95 2wh4 n VAL 46 Ca -0.00 0.00 -0.28 0.00 -2.96 0.00 0.00 64.34 61.10 2wh4 n VAL 46 Cb 0.64 0.00 -0.16 0.00 -1.06 0.00 0.00 33.84 33.26 2wh4 n VAL 46 CO 0.00 0.00 0.00 -0.69 -6.46 0.00 0.00 176.83 169.68 2wh4 s VAL 47 N 0.00 0.50 -1.90 1.55 1.01 -1.26 -3.55 120.40 116.75 2wh4 s VAL 47 Ca 0.00 -0.72 0.00 0.00 0.00 0.00 0.00 61.98 61.26 2wh4 s VAL 47 Cb 0.00 -1.12 0.00 0.00 0.00 0.00 0.00 36.38 35.26 2wh4 s VAL 47 CO 0.00 -0.35 0.92 0.61 0.00 0.00 0.00 175.10 176.28 2wh4 n GLY 48 N 5.04 -0.72 0.00 4.51 0.00 -1.26 -4.81 105.19 107.94 2wh4 n GLY 48 Ca -0.07 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.95 2wh4 n GLY 48 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2wh4 n THR 49 N -0.45 0.00 -0.05 2.61 -2.24 -1.26 -5.03 114.28 107.86 2wh4 n THR 49 Ca 0.00 0.00 -0.12 0.00 -2.27 0.00 0.00 64.05 61.66 2wh4 n THR 49 Cb 0.02 0.00 -0.06 0.00 -2.10 0.00 0.00 70.33 68.19 2wh4 n THR 49 CO 0.00 0.00 0.00 1.55 -0.57 0.00 0.00 175.07 176.05 2wh4 h PRO 50 N 0.00 -0.43 -6.79 -0.78 0.13 -2.00 -3.42 132.00 118.72 2wh4 h PRO 50 Ca 0.00 0.03 -0.69 0.00 -0.87 0.00 0.00 66.00 64.47 2wh4 h PRO 50 Cb 0.00 0.10 -0.23 0.00 0.13 0.00 0.00 31.00 31.00 2wh4 h PRO 50 CO 0.00 -0.28 -0.86 0.08 -0.23 0.00 0.00 178.00 176.71 2wh4 s VAL 51 N -5.85 2.37 -0.18 1.56 1.01 -1.26 -4.95 120.40 113.10 2wh4 s VAL 51 Ca -0.15 -1.54 -0.29 0.00 0.00 0.00 0.00 61.98 60.00 2wh4 s VAL 51 Cb 0.10 -2.01 -0.03 0.00 0.00 0.00 0.00 36.38 34.44 2wh4 s VAL 51 CO 0.64 0.21 1.56 0.54 0.00 0.00 0.00 175.10 178.05 2wh4 s VAL 52 N -0.98 3.77 0.86 2.92 0.11 -0.92 -4.72 120.40 121.44 2wh4 s VAL 52 Ca 0.14 0.89 -0.11 0.00 -2.93 0.00 0.00 61.98 59.97 2wh4 s VAL 52 Cb -0.10 -3.71 0.17 0.00 -1.53 0.00 0.00 36.38 31.21 2wh4 s VAL 52 CO 0.05 -0.23 0.39 -0.62 -3.33 0.00 0.00 175.10 171.37 2wh4 n GLU 53 N 7.39 -1.51 -0.43 1.54 1.02 -1.26 -4.14 120.64 123.26 2wh4 n GLU 53 Ca 0.18 -0.66 0.00 0.00 -0.02 0.00 0.00 57.16 56.65 2wh4 n GLU 53 Cb 0.45 -1.24 0.00 0.00 -0.02 0.00 0.00 31.44 30.62 2wh4 n GLU 53 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2wh4 n GLY 54 N -1.51 0.00 3.74 0.62 0.00 -1.26 -4.85 105.19 101.93 2wh4 n GLY 54 Ca 0.06 0.00 -0.00 0.00 0.00 0.00 0.00 46.02 46.08 2wh4 n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wh4 s ALA 55 N 0.00 -2.05 0.00 4.61 0.00 -1.26 -4.88 121.76 118.18 2wh4 s ALA 55 Ca 0.00 0.33 0.00 0.00 0.00 0.00 0.00 51.96 52.29 2wh4 s ALA 55 Cb 0.00 0.55 0.00 0.00 0.00 0.00 0.00 23.12 23.67 2wh4 s ALA 55 CO 0.00 -1.07 0.00 -1.13 0.00 0.00 0.00 175.76 173.56 2wh4 n SER 56 N -0.66 0.00 -3.79 0.00 3.41 -1.08 -4.83 113.62 106.66 2wh4 n SER 56 Ca -0.06 0.00 -0.24 0.00 -0.26 0.00 0.00 58.87 58.31 2wh4 n SER 56 Cb 0.61 0.00 -0.17 0.00 -0.26 0.00 0.00 64.21 64.39 2wh4 n SER 56 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 2wh4 s VAL 57 N -2.00 0.53 0.04 -3.33 0.11 -1.25 -2.73 120.40 111.76 2wh4 s VAL 57 Ca 0.00 -0.08 -0.25 0.00 -2.93 0.00 0.00 61.98 58.72 2wh4 s VAL 57 Cb 0.00 -0.72 -0.05 0.00 -1.53 0.00 0.00 36.38 34.07 2wh4 s VAL 57 CO 0.00 0.20 0.76 -0.69 -3.33 0.00 0.00 175.10 172.04 2wh4 s VAL 58 N 1.90 4.74 -0.03 2.04 1.01 -0.40 -1.69 120.40 127.97 2wh4 s VAL 58 Ca 0.04 1.62 -0.01 0.00 0.00 0.00 0.00 61.98 63.63 2wh4 s VAL 58 Cb -0.13 -4.11 0.02 0.00 0.00 0.00 0.00 36.38 32.16 2wh4 s VAL 58 CO -0.06 0.36 0.06 0.00 0.00 0.00 0.00 175.10 175.46 2wh4 s ALA 59 N -0.05 -0.06 0.00 5.51 0.00 -0.46 0.96 121.76 127.66 2wh4 s ALA 59 Ca 0.38 0.30 -0.15 0.00 0.00 0.00 0.00 51.96 52.50 2wh4 s ALA 59 Cb -0.20 -0.22 -0.06 0.00 0.00 0.00 0.00 23.12 22.64 2wh4 s ALA 59 CO 0.23 -0.08 0.42 -2.00 0.00 0.00 0.00 175.76 174.32 2wh4 s GLU 60 N 0.68 3.94 -0.43 0.00 2.12 0.12 -1.74 118.70 123.38 2wh4 s GLU 60 Ca -0.05 0.42 -0.23 0.00 0.36 0.00 0.00 54.97 55.47 2wh4 s GLU 60 Cb -0.08 -3.23 0.02 0.00 0.26 0.00 0.00 34.13 31.11 2wh4 s GLU 60 CO -0.02 0.68 0.77 0.54 -0.54 0.00 0.00 175.26 176.68 2wh4 s VAL 61 N -1.04 4.68 0.49 3.70 0.11 -1.01 0.83 120.40 128.17 2wh4 s VAL 61 Ca 0.24 0.48 0.18 0.00 -2.93 0.00 0.00 61.98 59.95 2wh4 s VAL 61 Cb -0.17 -4.29 0.25 0.00 -1.53 0.00 0.00 36.38 30.64 2wh4 s VAL 61 CO 0.13 -0.65 2.10 -0.07 -3.33 0.00 0.00 175.10 173.28 2wh4 h LEU 62 N 10.01 0.00 0.00 2.54 -0.00 -1.69 -3.36 115.31 122.82 2wh4 h LEU 62 Ca -0.25 0.00 0.00 0.00 -0.00 0.00 0.00 57.88 57.63 2wh4 h LEU 62 Cb 1.09 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.75 2wh4 h LEU 62 CO 0.94 0.08 0.00 0.61 -0.00 0.00 0.00 178.44 180.07 2wh4 n GLY 63 N -1.24 -0.27 0.00 0.83 0.00 -1.24 -4.87 105.19 98.40 2wh4 n GLY 63 Ca -0.03 -1.36 0.00 0.00 0.00 0.00 0.00 46.02 44.63 2wh4 n GLY 63 CO 0.00 0.00 0.00 1.42 0.00 0.00 0.00 173.32 174.74 2wh4 n HIS 64 N 9.00 0.00 0.00 1.61 8.25 -1.26 -2.52 115.22 130.30 2wh4 n HIS 64 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.46 2wh4 n HIS 64 Cb 0.00 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.11 2wh4 n HIS 64 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2wh4 n GLY 65 N 3.81 1.50 3.37 -1.41 0.00 -1.16 -4.81 105.19 106.49 2wh4 n GLY 65 Ca 0.00 -1.47 -0.33 0.00 0.00 0.00 0.00 46.02 44.22 2wh4 n GLY 65 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2wh4 s ARG 66 N -1.82 3.34 0.23 1.61 3.52 -1.26 -1.67 118.95 122.89 2wh4 s ARG 66 Ca 0.00 -0.69 -0.04 0.00 -0.13 0.00 0.00 55.73 54.88 2wh4 s ARG 66 Cb 0.00 -2.61 0.06 0.00 -1.56 0.00 0.00 34.95 30.83 2wh4 s ARG 66 CO 0.00 0.23 0.12 0.41 -0.81 0.00 0.00 175.30 175.26 2wh4 n GLY 67 N 3.46 -3.11 3.81 8.12 0.00 0.52 -4.88 105.19 113.12 2wh4 n GLY 67 Ca -0.18 -1.02 -0.29 0.00 0.00 0.00 0.00 46.02 44.52 2wh4 n GLY 67 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 2wh4 s LYS 68 N -2.83 1.61 -0.29 1.61 2.47 -1.26 -4.54 119.74 116.51 2wh4 s LYS 68 Ca 0.10 0.37 -0.15 0.00 -1.56 0.00 0.00 55.97 54.73 2wh4 s LYS 68 Cb -0.02 -1.89 -0.03 0.00 -1.46 0.00 0.00 37.83 34.44 2wh4 s LYS 68 CO 0.08 -1.89 0.38 0.21 0.16 0.00 0.00 175.35 174.29 2wh4 s LYS 69 N -5.29 3.91 -0.16 4.03 2.20 -1.25 -4.13 119.74 119.05 2wh4 s LYS 69 Ca 0.62 -0.06 -0.08 0.00 -0.36 0.00 0.00 55.97 56.10 2wh4 s LYS 69 Cb -0.14 -3.69 -0.04 0.00 -1.51 0.00 0.00 37.83 32.45 2wh4 s LYS 69 CO 0.53 -0.34 0.10 0.42 -0.36 0.00 0.00 175.35 175.70 2wh4 s ILE 70 N 2.08 5.18 -0.36 5.43 1.01 0.22 -4.90 121.20 129.86 2wh4 s ILE 70 Ca 0.14 0.10 -0.12 0.00 0.00 0.00 0.00 60.65 60.77 2wh4 s ILE 70 Cb -0.16 -3.31 0.00 0.00 0.01 0.00 0.00 42.46 39.00 2wh4 s ILE 70 CO 0.10 0.51 0.23 -0.76 0.00 0.00 0.00 174.94 175.02 2wh4 s LEU 71 N -0.12 4.61 -0.41 2.97 1.43 -1.26 -0.19 118.68 125.70 2wh4 s LEU 71 Ca 0.09 -0.67 -0.15 0.00 -1.03 0.00 0.00 54.13 52.37 2wh4 s LEU 71 Cb -0.12 -2.09 0.02 0.00 0.03 0.00 0.00 46.19 44.04 2wh4 s LEU 71 CO 0.01 -0.31 0.30 0.68 0.23 0.00 0.00 176.35 177.26 2wh4 s VAL 72 N 1.66 5.22 -0.18 -1.59 -7.23 0.06 -4.99 120.40 113.35 2wh4 s VAL 72 Ca 0.05 -0.69 0.00 0.00 -1.81 0.00 0.00 61.98 59.53 2wh4 s VAL 72 Cb -0.18 -3.92 0.04 0.00 0.56 0.00 0.00 36.38 32.88 2wh4 s VAL 72 CO 0.09 -0.32 -0.08 -0.94 -0.31 0.00 0.00 175.10 173.54 2wh4 s SER 73 N 1.71 3.05 0.37 4.85 1.04 -1.26 -1.32 113.70 122.14 2wh4 s SER 73 Ca 0.05 -0.74 -0.01 0.00 0.48 0.00 0.00 55.95 55.73 2wh4 s SER 73 Cb -0.19 -1.08 -0.03 0.00 0.10 0.00 0.00 66.02 64.82 2wh4 s SER 73 CO 0.10 -0.15 0.59 -0.54 0.98 0.00 0.00 173.24 174.22 2wh4 s LYS 74 N 1.52 3.50 -0.28 4.02 1.02 -1.00 -4.96 119.74 123.56 2wh4 s LYS 74 Ca 0.00 -0.23 -0.21 0.00 0.02 0.00 0.00 55.97 55.56 2wh4 s LYS 74 Cb -0.15 -2.61 0.10 0.00 -0.52 0.00 0.00 37.83 34.65 2wh4 s LYS 74 CO -0.08 0.08 0.85 0.12 -0.92 0.00 0.00 175.35 175.40 2wh4 s PHE 75 N -2.39 -0.73 -0.19 3.18 2.19 -1.26 -2.14 117.98 116.63 2wh4 s PHE 75 Ca 0.41 1.61 0.01 0.00 0.33 0.00 0.00 56.93 59.29 2wh4 s PHE 75 Cb -0.10 0.41 0.03 0.00 -1.31 0.00 0.00 43.02 42.06 2wh4 s PHE 75 CO 0.38 -0.36 -0.15 0.15 1.83 0.00 0.00 175.22 177.07 2wh4 s LYS 76 N 0.90 2.46 0.75 10.12 1.02 -0.58 -5.02 119.74 129.39 2wh4 s LYS 76 Ca -0.04 -0.88 -0.15 0.00 0.02 0.00 0.00 55.97 54.92 2wh4 s LYS 76 Cb -0.05 -2.50 0.00 0.00 -0.52 0.00 0.00 37.83 34.76 2wh4 s LYS 76 CO -0.10 -0.34 0.80 0.00 -0.92 0.00 0.00 175.35 174.78 2wh4 n ALA 77 N 4.63 -0.84 -2.84 5.17 0.00 -1.26 -3.26 120.51 122.10 2wh4 n ALA 77 Ca -0.17 -0.25 -0.13 0.00 0.00 0.00 0.00 53.44 52.88 2wh4 n ALA 77 Cb 0.48 -2.01 -0.01 0.00 0.00 0.00 0.00 19.45 17.90 2wh4 n ALA 77 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 2wh4 n LYS 78 N -1.62 -2.69 0.00 0.00 5.02 -1.26 -4.74 118.16 112.88 2wh4 n LYS 78 Ca 0.12 0.35 0.00 0.00 -2.02 0.00 0.00 58.31 56.76 2wh4 n LYS 78 Cb 0.50 -4.95 0.00 0.00 -0.02 0.00 0.00 35.03 30.56 2wh4 n LYS 78 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 2wh4 n VAL 79 N -3.31 0.00 -3.09 -0.18 0.31 -1.20 -5.02 118.33 105.84 2wh4 n VAL 79 Ca -0.05 0.00 -0.18 0.00 -0.01 0.00 0.00 64.34 64.10 2wh4 n VAL 79 Cb 0.55 1.37 0.04 0.00 -0.91 0.00 0.00 33.84 34.89 2wh4 n VAL 79 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2wh4 n GLN 80 N 0.00 -4.97 -3.95 5.55 1.13 -1.26 -4.98 117.38 108.90 2wh4 n GLN 80 Ca 0.00 0.67 -0.34 0.00 -1.94 0.00 0.00 57.00 55.39 2wh4 n GLN 80 Cb 0.23 -5.12 -0.14 0.00 0.11 0.00 0.00 30.24 25.32 2wh4 n GLN 80 CO 0.00 0.00 0.00 -0.47 -1.44 0.00 0.00 177.06 175.15 2wh4 s TYR 81 N -3.14 3.13 -0.08 1.08 6.14 -1.26 -5.05 117.35 118.17 2wh4 s TYR 81 Ca 0.34 -1.68 -0.04 0.00 0.64 0.00 0.00 57.07 56.32 2wh4 s TYR 81 Cb -0.15 -2.06 0.04 0.00 0.42 0.00 0.00 41.96 40.21 2wh4 s TYR 81 CO 0.42 -0.76 0.20 1.03 0.64 0.00 0.00 175.55 177.08 2wh4 s ARG 82 N 1.29 0.16 0.06 4.97 0.52 -1.26 -1.53 118.95 123.17 2wh4 s ARG 82 Ca -0.02 0.44 0.03 0.00 -0.52 0.00 0.00 55.73 55.66 2wh4 s ARG 82 Cb -0.18 -0.12 -0.03 0.00 0.52 0.00 0.00 34.95 35.14 2wh4 s ARG 82 CO -0.04 -0.15 -0.09 1.03 0.02 0.00 0.00 175.30 176.07 2wh4 s ARG 83 N 1.11 0.67 -0.23 3.54 1.81 -0.91 -5.01 118.95 119.92 2wh4 s ARG 83 Ca -0.08 -0.94 -0.03 0.00 -1.72 0.00 0.00 55.73 52.96 2wh4 s ARG 83 Cb -0.10 -0.40 0.11 0.00 -0.45 0.00 0.00 34.95 34.12 2wh4 s ARG 83 CO -0.07 0.06 0.28 0.21 -0.68 0.00 0.00 175.30 175.11 2wh4 s LYS 84 N -2.14 0.26 0.05 3.54 2.20 -1.26 -2.36 119.74 120.02 2wh4 s LYS 84 Ca -0.03 0.24 0.08 0.00 -0.36 0.00 0.00 55.97 55.91 2wh4 s LYS 84 Cb -0.07 -0.90 -0.03 0.00 -1.51 0.00 0.00 37.83 35.32 2wh4 s LYS 84 CO -0.00 -0.72 -0.23 0.21 -0.36 0.00 0.00 175.35 174.25 2wh4 s LYS 85 N 2.40 1.89 -0.11 4.03 2.20 -0.43 -5.01 119.74 124.70 2wh4 s LYS 85 Ca 0.09 -1.07 -0.04 0.00 -0.36 0.00 0.00 55.97 54.59 2wh4 s LYS 85 Cb -0.15 -2.06 -0.03 0.00 -1.51 0.00 0.00 37.83 34.07 2wh4 s LYS 85 CO -0.17 0.52 0.02 0.20 -0.36 0.00 0.00 175.35 175.57 2wh4 s GLY 86 N -1.38 1.88 -0.00 5.54 0.00 -1.26 -0.76 107.32 111.34 2wh4 s GLY 86 Ca 0.13 -0.78 0.07 0.00 0.00 0.00 0.00 44.72 44.14 2wh4 s GLY 86 CO 0.04 -0.38 -0.21 -1.58 0.00 0.00 0.00 173.10 170.96 2wh4 s HIS 87 N -0.53 1.90 -0.16 1.90 2.46 0.73 -4.97 115.29 116.61 2wh4 s HIS 87 Ca 0.10 -0.36 -0.03 0.00 0.47 0.00 0.00 55.06 55.23 2wh4 s HIS 87 Cb -0.12 -1.20 0.05 0.00 -0.13 0.00 0.00 32.58 31.18 2wh4 s HIS 87 CO 0.02 -0.00 0.04 1.03 -2.47 0.00 0.00 174.74 173.36 2wh4 s ARG 88 N -0.65 0.48 -0.44 2.88 1.81 -1.26 -0.61 118.95 121.15 2wh4 s ARG 88 Ca 0.08 -0.20 -0.28 0.00 -1.72 0.00 0.00 55.73 53.61 2wh4 s ARG 88 Cb -0.08 -1.75 0.03 0.00 -0.45 0.00 0.00 34.95 32.69 2wh4 s ARG 88 CO -0.00 -0.57 1.04 -0.65 -0.68 0.00 0.00 175.30 174.45 2wh4 s GLN 89 N 1.96 3.72 0.20 3.54 -1.52 -1.26 -4.62 119.66 121.68 2wh4 s GLN 89 Ca 0.01 0.51 -0.32 0.00 -1.95 0.00 0.00 55.36 53.61 2wh4 s GLN 89 Cb -0.16 -3.88 -0.12 0.00 -0.22 0.00 0.00 33.01 28.63 2wh4 s GLN 89 CO -0.07 -1.23 1.73 -2.30 -0.25 0.00 0.00 175.29 173.16 2wh4 n PRO 90 N 7.42 2.75 -4.51 2.91 -0.02 -1.26 -0.35 135.00 141.93 2wh4 n PRO 90 Ca 0.10 0.99 -0.26 0.00 -2.02 0.00 0.00 63.50 62.31 2wh4 n PRO 90 Cb 0.49 -2.84 -0.08 0.00 -0.02 0.00 0.00 33.50 31.05 2wh4 n PRO 90 CO 0.00 0.00 0.00 1.52 1.98 0.00 0.00 175.50 179.00 2wh4 s TYR 91 N 1.30 1.78 -0.16 6.00 1.13 -0.67 -3.37 117.35 123.35 2wh4 s TYR 91 Ca 0.76 -1.34 -0.07 0.00 -1.41 0.00 0.00 57.07 55.01 2wh4 s TYR 91 Cb -0.51 -1.13 0.07 0.00 -1.10 0.00 0.00 41.96 39.29 2wh4 s TYR 91 CO 0.33 -0.36 0.36 0.95 -2.51 0.00 0.00 175.55 174.32 2wh4 s THR 92 N -3.20 -0.31 0.24 -3.49 -4.23 -1.26 -3.00 115.64 100.39 2wh4 s THR 92 Ca 0.23 0.16 -0.25 0.00 -1.18 0.00 0.00 61.69 60.65 2wh4 s THR 92 Cb 0.02 -0.56 -0.09 0.00 1.34 0.00 0.00 72.50 73.21 2wh4 s THR 92 CO 0.15 0.07 0.85 -1.61 -0.54 0.00 0.00 174.62 173.54 2wh4 s GLU 93 N 1.98 4.58 0.07 3.99 2.02 -1.05 -2.62 118.70 127.67 2wh4 s GLU 93 Ca -0.05 1.22 0.06 0.00 0.02 0.00 0.00 54.97 56.22 2wh4 s GLU 93 Cb -0.11 -3.06 -0.03 0.00 0.10 0.00 0.00 34.13 31.04 2wh4 s GLU 93 CO -0.11 0.44 -0.16 -0.51 0.02 0.00 0.00 175.26 174.94 2wh4 s LEU 94 N -1.58 2.24 -0.36 1.80 1.43 -1.20 -2.28 118.68 118.73 2wh4 s LEU 94 Ca 0.43 -0.57 -0.01 0.00 -1.03 0.00 0.00 54.13 52.94 2wh4 s LEU 94 Cb -0.21 -0.64 0.09 0.00 0.03 0.00 0.00 46.19 45.45 2wh4 s LEU 94 CO 0.26 -0.00 0.10 -0.22 0.23 0.00 0.00 176.35 176.72 2wh4 s LEU 95 N -1.55 4.69 0.20 1.79 0.20 0.24 -3.82 118.68 120.43 2wh4 s LEU 95 Ca 0.01 -1.80 -0.31 0.00 0.69 0.00 0.00 54.13 52.72 2wh4 s LEU 95 Cb -0.09 -1.75 -0.11 0.00 -0.43 0.00 0.00 46.19 43.81 2wh4 s LEU 95 CO 0.02 -0.41 1.63 -0.63 -0.29 0.00 0.00 176.35 176.67 2wh4 s ILE 96 N 1.13 2.29 -0.06 6.68 -1.09 -1.26 0.10 121.20 128.99 2wh4 s ILE 96 Ca 0.04 0.21 -0.06 0.00 -2.23 0.00 0.00 60.65 58.62 2wh4 s ILE 96 Cb -0.21 -3.14 -0.02 0.00 -1.58 0.00 0.00 42.46 37.51 2wh4 s ILE 96 CO -0.04 0.02 -0.12 0.29 -1.23 0.00 0.00 174.94 173.86 2wh4 n LYS 97 N 3.68 0.19 -3.81 2.79 4.76 0.27 -3.34 118.16 122.71 2wh4 n LYS 97 Ca 0.14 0.15 -0.09 0.00 -2.87 0.00 0.00 58.31 55.64 2wh4 n LYS 97 Cb 0.37 -0.92 -0.07 0.00 -1.84 0.00 0.00 35.03 32.57 2wh4 n LYS 97 CO 0.00 0.00 0.00 -1.83 -1.37 0.00 0.00 177.40 174.20 2wh4 s GLU 98 N -1.66 0.92 -0.68 1.97 -1.05 -1.06 -4.67 118.70 112.47 2wh4 s GLU 98 Ca -0.10 -0.91 -0.03 0.00 -0.15 0.00 0.00 54.97 53.78 2wh4 s GLU 98 Cb 0.01 0.38 0.17 0.00 -0.44 0.00 0.00 34.13 34.25 2wh4 s GLU 98 CO 0.14 -0.32 0.50 0.96 0.95 0.00 0.00 175.26 177.50 2wh4 s ILE 99 N -3.85 3.87 -0.53 1.83 -0.00 -1.26 -1.27 121.20 119.97 2wh4 s ILE 99 Ca 0.05 -3.11 -0.18 0.00 -0.00 0.00 0.00 60.65 57.42 2wh4 s ILE 99 Cb 0.04 -3.50 0.09 0.00 -0.00 0.00 0.00 42.46 39.09 2wh4 s ILE 99 CO -0.10 -0.92 0.59 0.00 -0.00 0.00 0.00 174.94 174.51 2wh4 s ARG 100 N -0.28 3.05 0.00 0.37 1.70 -1.11 -5.02 118.95 117.66 2wh4 s ARG 100 Ca 0.19 -1.25 0.09 0.00 -0.47 0.00 0.00 55.73 54.29 2wh4 s ARG 100 Cb -0.18 -4.19 0.55 0.00 -0.57 0.00 0.00 34.95 30.56 2wh4 s ARG 100 CO -0.05 -1.31 1.00 0.41 -1.08 0.00 0.00 175.30 174.27